bis(4-hydroxyphenyl)methanol

ID: ALA2269051

Cas Number: 69552-26-7

PubChem CID: 13542891

Max Phase: Preclinical

Molecular Formula: C13H12O3

Molecular Weight: 216.24

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Oc1ccc(C(O)c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H

Standard InChI Key:  CIDJXBNFIKRPHX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.3557   -2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846   -3.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002   -3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5944   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -1.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099   -4.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -4.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 11 15  1  0
  2 16  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Helicoverpa zea (137 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 216.24Molecular Weight (Monoisotopic): 216.0786AlogP: 2.18#Rotatable Bonds: 2
Polar Surface Area: 60.69Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.17CX Basic pKa: CX LogP: 2.38CX LogD: 2.38
Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.72Np Likeness Score: 0.45

References

1. Miles JE, Ramsewak RS, Nair MG..  (2000)  Antifeedant and mosquitocidal compounds from Delphinium x cultorum cv. Magic fountains flowers.,  48  (2): [PMID:10691665] [10.1021/jf990354d]

Source